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Introduction

Lower Scaling Quantum Chemistry (LSQC) program (http://itcc.nju.edu.cn/lsqc) (No. 2006SR09617) is a quantum chemistry package for lower scaling or linear scaling electronic structure calculations, developed by the research group of Professor S. Li in Nanjing University. The package can be used for calculating the energy, geometry, frequency and other properties with ab initio (HF and post HF) and density function theory (DFT) methods. The origin version of LSQC is 1.0 on April 20, 2006, and the current version is 2.1 on April 21, 2011. The version supports serial and OpenMP parallel calculations, and can be used in most Linux/Unix systems. ©2012 Nanjing University. All Rights Reserved.

• Contributors: Shuhua Li (黎书华), Wei Li (李伟), Tao Fang (方涛), Jing Ma (马晶), Wei Hua (花伟杰), Shugui Hua (花书贵), Yuansheng Jiang (江元生).

• Contacts: Wei Li (李伟) Tel: 86-25-83597052, Email: wli@nju.edu.cn, Institute of Theoretical and Computational Chemistry, Nanjing University, P.R. China

Latest News

• 2012-04-15: GEBF in LSQC Program will be released for free downloading after request on August 2012.
• 2011-04-21: 2.1 released.
• 2010-07-23: 2.0 released.
• 2007-03-07: 1.1 released.
• 2006-04-20: 1.0 released.

References

• S. Li, W. Li, T. Fang, J. Ma, W. Hua, S. Hua, and Y. Jiang, LSQC Program, Version 2.1, Nanjing University, Nanjing, 2011, see http://itcc.nju.edu.cn/lsqc.

• Generalized energy-based fragmentation (GEBF) Method

1. S. Li, W. Li, and T. Fang, J. Am. Chem. Soc. 127, 7215 (2005).
2. N. Jiang, J. Ma, Y. Jiang, J. Chem. Phys. 124, 114112 (2006).
3. W. Li, S. Li, and Y. Jiang, J. Phys. Chem. A 111, 2193 (2007).
4. H. Li, W. Li, S. Li, J. Ma, J. Phys. Chem. B, 112, 7061 (2008).
5. W. Hua, T. Fang, W. Li, J.-G. Yu, and S. Li, J. Phys. Chem. A 112, 10864 (2008).
6. S. Hua, W. Hua, and S. Li, J. Phys. Chem. A 114, 8126 (2010).

• Cluster-in-Molecule (CIM) Method

1. S. Li, J. Ma, and Y. Jiang, J. Comput. Chem. 23, 237 (2002).
2. S. Li, J. Shen, W. Li, and Y. Jiang, J. Chem. Phys. 125, 074109 (2006).
3. W. Li, P. Piecuch, J. R. Gour, and S. Li, J. Chem. Phys., 131, 114109 (2009).
4. W. Li and P. Piecuch, J. Phys. Chem. A 114, 6721 (2010).
5. W. Li and P. Piecuch, J. Phys. Chem. A 114, 8644 (2010).
6. W. Li, Y. Guo, and S. Li, Phys. Chem. Chem. Phys. 14, 7854-7862 (2012). DOI: 10.1039/C2CP23916G.